[4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

C49H61S+ — CID 153475414

IUPAC[4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESCC1CC(c2ccc([S+](c3ccc(C4CC5CC4C4CCCC54)cc3)c3ccc(C4CC5CC4C4CCCC54)cc3)cc2)C(C)C2CCCC12
InChIInChI=1S/C49H61S/c1-29-24-45(30(2)40-7-3-6-39(29)40)31-12-18-36(19-13-31)50(37-20-14-32(15-21-37)46-25-34-27-48(46)43-10-4-8-41(34)43)38-22-16-33(17-23-38)47-26-35-28-49(47)44-11-5-9-42(35)44/h12-23,29-30,34-35,39-49H,3-11,24-28H2,1-2H3/q+1
InChIKeyCAJWVCDZZMCHCC-UHFFFAOYSA-N
MW682.09 g/mol
LogP13.04
Rot. Bonds6

About [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

[4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 153475414) has the molecular formula C49H61S+ and a molecular weight of 682.09 g/mol. Its IUPAC name is [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID153475414
Molecular FormulaC49H61S+
Molecular Weight682.09 g/mol
Exact Mass681.45
IUPAC Name[4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESCC1CC(c2ccc([S+](c3ccc(C4CC5CC4C4CCCC54)cc3)c3ccc(C4CC5CC4C4CCCC54)cc3)cc2)C(C)C2CCCC12
InChIInChI=1S/C49H61S/c1-29-24-45(30(2)40-7-3-6-39(29)40)31-12-18-36(19-13-31)50(37-20-14-32(15-21-37)46-25-34-27-48(46)43-10-4-8-41(34)43)38-22-16-33(17-23-38)47-26-35-28-49(47)44-11-5-9-42(35)44/h12-23,29-30,34-35,39-49H,3-11,24-28H2,1-2H3/q+1
InChIKeyCAJWVCDZZMCHCC-UHFFFAOYSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.09
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 153475414) is [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is CC1CC(c2ccc([S+](c3ccc(C4CC5CC4C4CCCC54)cc3)c3ccc(C4CC5CC4C4CCCC54)cc3)cc2)C(C)C2CCCC12.
What is the InChIKey of [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is CAJWVCDZZMCHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61S/c1-29-24-45(30(2)40-7-3-6-39(29)40)31-12-18-36(19-13-31)50(37-20-14-32(15-21-37)46-25-34-27-48(46)43-10-4-8-41(34)43)38-22-16-33(17-23-38)47-26-35-28-49(47)44-11-5-9-42(35)44/h12-23,29-30,34-35,39-49H,3-11,24-28H2,1-2H3/q+1.
What are the key properties of [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
[4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 682.09 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-bis[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 153475414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).